3-(1-methyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 825047
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCc3cn(nc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C19H24N6O2/c1-23-10-14(8-22-23)3-5-18(26)25-12-15-2-4-16(25)13-24(11-15)19(27)17-9-20-6-7-21-17/h6-10,15-16H,2-5,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: ZNWIAMSIOSCUDW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42749152
• LogD (pH = 7.4): -0.427389
• Log P: -0.42738768
• 摩尔折射率: 110.613 cm^3
• 极化性: 37.75238 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.47
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4